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PUBCHEM-ZINC05636337

 MMsINC code: MMs03331354
Type: Neutral
Formula: C20H15NO3
SMILES:   Oc1ccc(cc1\C=N\c1c2c3c(CCc3ccc2)cc1)C(O)=O
InChI:   InChI=1/C20H15NO3/c22-18-9-7-14(20(23)24)10-15(18)11-21-17-8-6-13-5-4-12-2-1-3-16(17)19(12)13/h1-3,6-11,22H,4-5H2,(H,23,24)/b21-11+

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Potential Energy
Epot(MMFF94)=96.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.344 g/mol  logS: -5.64075  SlogP: 4.09274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418071  Sterimol/B1: 2.46739  Sterimol/B2: 2.51411  Sterimol/B3: 4.33941
  Sterimol/B4: 7.18782  Sterimol/L: 17.2957 
 
 Surface and Volume Properties
  Accessible surface: 560.995  Positive charged surface: 334.776  Negative charged surface: 215.838  Volume: 299.25
  Hydrophobic surface: 419.725  Hydrophilic surface: 141.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03331355
PUBCHEM-ZINC05636337